USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ -159:sc= 0.484 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.456 K(o=0.94,f=-2.6) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.554 -7.083 1.304 1.00 0.00 N ATOM 15 CA ARG A 12 -1.438 -7.543 2.175 1.00 0.00 C ATOM 16 C ARG A 12 -0.191 -6.610 2.255 1.00 0.00 C ATOM 17 O ARG A 12 -0.298 -5.425 2.575 1.00 0.00 O ATOM 18 CB ARG A 12 -1.234 -9.111 2.147 1.00 0.00 C ATOM 19 CG ARG A 12 -1.117 -9.854 0.789 1.00 0.00 C ATOM 20 CD ARG A 12 0.195 -9.632 0.016 1.00 0.00 C ATOM 21 NE ARG A 12 0.225 -10.406 -1.250 1.00 0.00 N ATOM 22 CZ ARG A 12 1.301 -10.494 -2.060 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.476 -9.925 -1.800 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.182 -11.189 -3.175 1.00 0.00 N ATOM 0 HA ARG A 12 -1.771 -7.386 3.201 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.330 -9.331 2.716 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.068 -9.556 2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.234 -10.923 0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.948 -9.545 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.313 -8.571 -0.204 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.039 -9.924 0.641 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.622 -10.903 -1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.602 -9.383 -0.945 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.250 -10.031 -2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.296 -11.640 -3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.976 -11.275 -3.809 1.00 0.00 H new ATOM 38 N ALA A 13 0.981 -7.197 2.029 1.00 0.00 N ATOM 39 CA ALA A 13 2.309 -6.601 2.255 1.00 0.00 C ATOM 40 C ALA A 13 2.836 -5.447 1.354 1.00 0.00 C ATOM 41 O ALA A 13 3.034 -4.320 1.828 1.00 0.00 O ATOM 42 CB ALA A 13 3.151 -7.882 2.045 1.00 0.00 C ATOM 0 H ALA A 13 1.041 -8.148 1.665 1.00 0.00 H new ATOM 0 HA ALA A 13 2.329 -6.065 3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.208 -7.648 2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.855 -8.636 2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.984 -8.266 1.039 1.00 0.00 H new ATOM 48 N LEU A 14 2.990 -5.721 0.046 1.00 0.00 N ATOM 49 CA LEU A 14 3.259 -4.682 -0.975 1.00 0.00 C ATOM 50 C LEU A 14 2.031 -3.781 -1.261 1.00 0.00 C ATOM 51 O LEU A 14 2.221 -2.623 -1.612 1.00 0.00 O ATOM 52 CB LEU A 14 3.980 -5.268 -2.216 1.00 0.00 C ATOM 53 CG LEU A 14 3.184 -5.400 -3.546 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.106 -5.221 -4.752 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.381 -6.705 -3.553 1.00 0.00 C ATOM 0 H LEU A 14 2.932 -6.665 -0.336 1.00 0.00 H new ATOM 0 HA LEU A 14 3.978 -3.978 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.855 -4.649 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.345 -6.260 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 14 2.452 -4.596 -3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.527 -5.318 -5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.566 -4.233 -4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.884 -5.984 -4.732 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.828 -6.787 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.061 -7.551 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.682 -6.706 -2.717 1.00 0.00 H new ATOM 67 N ILE A 15 0.799 -4.324 -1.147 1.00 0.00 N ATOM 68 CA ILE A 15 -0.450 -3.537 -1.027 1.00 0.00 C ATOM 69 C ILE A 15 -0.336 -2.418 0.070 1.00 0.00 C ATOM 70 O ILE A 15 -0.663 -1.279 -0.224 1.00 0.00 O ATOM 71 CB ILE A 15 -1.665 -4.507 -0.839 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.850 -5.509 -2.038 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.984 -3.701 -0.632 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.163 -6.874 -1.859 1.00 0.00 C ATOM 0 H ILE A 15 0.641 -5.332 -1.136 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.626 -2.987 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.443 -5.099 0.049 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.916 -5.674 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.465 -5.042 -2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.817 -4.393 -0.503 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.892 -3.074 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.166 -3.072 -1.503 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.349 -7.493 -2.737 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.090 -6.728 -1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.563 -7.370 -0.975 1.00 0.00 H new ATOM 86 N LYS A 16 0.160 -2.702 1.280 1.00 0.00 N ATOM 87 CA LYS A 16 0.468 -1.656 2.295 1.00 0.00 C ATOM 88 C LYS A 16 1.699 -0.749 1.987 1.00 0.00 C ATOM 89 O LYS A 16 1.660 0.410 2.393 1.00 0.00 O ATOM 90 CB LYS A 16 0.368 -2.278 3.708 1.00 0.00 C ATOM 91 CG LYS A 16 -1.072 -2.402 4.295 1.00 0.00 C ATOM 92 CD LYS A 16 -2.284 -2.584 3.329 1.00 0.00 C ATOM 93 CE LYS A 16 -3.579 -2.878 4.112 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.736 -3.072 3.225 1.00 0.00 N ATOM 0 H LYS A 16 0.362 -3.651 1.593 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.298 -0.883 2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.815 -3.272 3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.968 -1.678 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.073 -3.248 4.982 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.260 -1.508 4.890 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.414 -1.683 2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.081 -3.400 2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.438 -3.771 4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.782 -2.054 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.614 -2.913 3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.685 -2.398 2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.729 -4.043 2.853 1.00 0.00 H new ATOM 108 N ARG A 17 2.759 -1.209 1.284 1.00 0.00 N ATOM 109 CA ARG A 17 3.769 -0.292 0.654 1.00 0.00 C ATOM 110 C ARG A 17 3.199 0.688 -0.458 1.00 0.00 C ATOM 111 O ARG A 17 3.340 1.913 -0.344 1.00 0.00 O ATOM 112 CB ARG A 17 4.934 -1.157 0.104 1.00 0.00 C ATOM 113 CG ARG A 17 6.294 -0.449 0.019 1.00 0.00 C ATOM 114 CD ARG A 17 7.056 -0.601 1.340 1.00 0.00 C ATOM 115 NE ARG A 17 8.297 0.214 1.374 1.00 0.00 N ATOM 116 CZ ARG A 17 8.366 1.499 1.791 1.00 0.00 C ATOM 117 NH1 ARG A 17 7.320 2.195 2.234 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.539 2.101 1.752 1.00 0.00 N ATOM 0 H ARG A 17 2.947 -2.200 1.133 1.00 0.00 H new ATOM 0 HA ARG A 17 4.114 0.385 1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.041 -2.038 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.664 -1.510 -0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.880 -0.870 -0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.148 0.608 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.408 -0.307 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.309 -1.650 1.492 1.00 0.00 H new ATOM 0 HE ARG A 17 9.161 -0.228 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.398 1.761 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.441 3.162 2.534 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.360 1.598 1.415 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.626 3.070 2.059 1.00 0.00 H new ATOM 132 N ILE A 18 2.519 0.165 -1.513 1.00 0.00 N ATOM 133 CA ILE A 18 1.717 0.999 -2.473 1.00 0.00 C ATOM 134 C ILE A 18 0.686 1.936 -1.764 1.00 0.00 C ATOM 135 O ILE A 18 0.686 3.113 -2.091 1.00 0.00 O ATOM 136 CB ILE A 18 1.113 0.228 -3.712 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.035 -0.834 -3.371 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.229 -0.395 -4.590 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.440 -0.367 -3.260 1.00 0.00 C ATOM 0 H ILE A 18 2.505 -0.832 -1.728 1.00 0.00 H new ATOM 0 HA ILE A 18 2.464 1.651 -2.925 1.00 0.00 H new ATOM 0 HB ILE A 18 0.588 0.999 -4.276 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.082 -1.613 -4.132 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.311 -1.297 -2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.779 -0.918 -5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.884 0.394 -4.960 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.810 -1.099 -3.995 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.074 -1.220 -3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.526 0.384 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.758 0.063 -4.210 1.00 0.00 H new ATOM 151 N GLN A 19 -0.114 1.472 -0.776 1.00 0.00 N ATOM 152 CA GLN A 19 -1.059 2.345 -0.007 1.00 0.00 C ATOM 153 C GLN A 19 -0.379 3.365 0.956 1.00 0.00 C ATOM 154 O GLN A 19 -0.842 4.498 1.082 1.00 0.00 O ATOM 155 CB GLN A 19 -2.165 1.561 0.752 1.00 0.00 C ATOM 156 CG GLN A 19 -3.112 0.753 -0.156 1.00 0.00 C ATOM 157 CD GLN A 19 -4.318 0.121 0.545 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.251 -0.993 1.054 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.451 0.802 0.565 1.00 0.00 N ATOM 0 H GLN A 19 -0.130 0.495 -0.485 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.533 2.923 -0.800 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.690 0.880 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.756 2.266 1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.476 1.409 -0.947 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.538 -0.039 -0.637 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.497 1.728 0.139 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.279 0.402 1.006 1.00 0.00 H new ATOM 168 N ALA A 20 0.767 3.010 1.555 1.00 0.00 N ATOM 169 CA ALA A 20 1.722 4.010 2.137 1.00 0.00 C ATOM 170 C ALA A 20 2.053 5.226 1.194 1.00 0.00 C ATOM 171 O ALA A 20 2.008 6.370 1.656 1.00 0.00 O ATOM 172 CB ALA A 20 3.015 3.289 2.588 1.00 0.00 C ATOM 0 H ALA A 20 1.070 2.041 1.657 1.00 0.00 H new ATOM 0 HA ALA A 20 1.217 4.454 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.708 4.016 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.770 2.540 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.478 2.802 1.730 1.00 0.00 H new ATOM 178 N MET A 21 2.288 4.983 -0.115 1.00 0.00 N ATOM 179 CA MET A 21 2.246 6.055 -1.162 1.00 0.00 C ATOM 180 C MET A 21 0.821 6.627 -1.584 1.00 0.00 C ATOM 181 O MET A 21 0.676 7.842 -1.740 1.00 0.00 O ATOM 182 CB MET A 21 3.000 5.578 -2.444 1.00 0.00 C ATOM 183 CG MET A 21 4.424 5.015 -2.269 1.00 0.00 C ATOM 184 SD MET A 21 5.511 6.259 -1.533 1.00 0.00 S ATOM 185 CE MET A 21 6.162 5.372 -0.100 1.00 0.00 C ATOM 0 H MET A 21 2.510 4.057 -0.482 1.00 0.00 H new ATOM 0 HA MET A 21 2.734 6.896 -0.669 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.393 4.811 -2.925 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.055 6.420 -3.134 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.396 4.128 -1.636 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.820 4.704 -3.236 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.847 6.019 0.448 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.339 5.080 0.552 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.693 4.481 -0.434 1.00 0.00 H new ATOM 195 N ILE A 22 -0.172 5.748 -1.849 1.00 0.00 N ATOM 196 CA ILE A 22 -1.503 6.088 -2.469 1.00 0.00 C ATOM 197 C ILE A 22 -2.600 6.794 -1.571 1.00 0.00 C ATOM 198 O ILE A 22 -2.829 7.986 -1.805 1.00 0.00 O ATOM 199 CB ILE A 22 -1.795 4.874 -3.464 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.842 4.903 -4.722 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.229 4.618 -3.997 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.305 3.537 -5.158 1.00 0.00 C ATOM 0 H ILE A 22 -0.082 4.754 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.516 6.999 -3.068 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.611 4.053 -2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.382 5.348 -5.558 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.003 5.556 -4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.222 3.751 -4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.901 4.431 -3.159 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.573 5.492 -4.550 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.339 3.660 -6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.267 3.094 -4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.139 2.883 -5.413 1.00 0.00 H new